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PUBCHEM-ZINC01149870

 MMsINC code: MMs02779640
Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C24H24N2O5S/c1-17(24(28)25-20-9-7-8-19(16-20)18(2)27)26(32(3,29)30)21-12-14-23(15-13-21)31-22-10-5-4-6-11-22/h4-17H,1-3H3,(H,25,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.71706  SlogP: 4.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109077  Sterimol/B1: 2.70372  Sterimol/B2: 3.47626  Sterimol/B3: 6.28845
  Sterimol/B4: 8.08393  Sterimol/L: 18.8835 
 
 Surface and Volume Properties
  Accessible surface: 722.9  Positive charged surface: 384.301  Negative charged surface: 338.6  Volume: 413.375
  Hydrophobic surface: 584.112  Hydrophilic surface: 138.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.